-
Notifications
You must be signed in to change notification settings - Fork 1
/
temp-moe.sdf
165 lines (125 loc) · 12.5 KB
/
temp-moe.sdf
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
RDKit 3D
23 22 0 0 0 0 0 0 0 0999 V2000
-2.3013 -1.1107 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 1.0094 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 1.4585 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 -0.7324 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 -0.5551 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0552 -0.4413 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3969 -0.0277 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0248 -2.1303 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1429 -1.0831 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5689 -0.4724 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5947 0.9419 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9224 1.5869 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6786 1.4190 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 1.8366 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 1.7010 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6374 1.9464 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6066 -1.0812 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -1.5950 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9354 -0.0110 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 -1.6404 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 -0.0554 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 -0.7889 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 -0.1748 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 6 1 0
3 7 1 0
4 7 1 0
5 6 1 0
5 7 1 0
1 8 1 0
1 9 1 0
1 10 1 0
2 11 1 0
2 12 1 0
2 13 1 0
3 14 1 0
3 15 1 0
3 16 1 0
4 17 1 0
4 18 1 0
4 19 1 0
5 20 1 0
5 21 1 0
6 22 1 0
7 23 1 0
M END
> <atom_stereo_count> (1)
0
> <atoms> (1)
[{'aid': 1, 'element': 'C', 'number': 6, 'x': 3.732, 'y': 0.75}, {'aid': 2, 'element': 'C', 'number': 6, 'x': 2.866, 'y': 0.25}, {'aid': 3, 'element': 'C', 'number': 6, 'x': 4.5981, 'y': 0.25}, {'aid': 4, 'element': 'C', 'number': 6, 'x': 2, 'y': 0.75}, {'aid': 5, 'element': 'C', 'number': 6, 'x': 2.866, 'y': -0.75}, {'aid': 6, 'element': 'C', 'number': 6, 'x': 5.4641, 'y': 0.75}, {'aid': 7, 'element': 'C', 'number': 6, 'x': 4.5981, 'y': -0.75}, {'aid': 8, 'element': 'H', 'number': 1, 'x': 4.1306, 'y': 1.225}, {'aid': 9, 'element': 'H', 'number': 1, 'x': 3.3335, 'y': 1.225}, {'aid': 10, 'element': 'H', 'number': 1, 'x': 2.866, 'y': 0.87}, {'aid': 11, 'element': 'H', 'number': 1, 'x': 4.5981, 'y': 0.87}, {'aid': 12, 'element': 'H', 'number': 1, 'x': 2.31, 'y': 1.2869}, {'aid': 13, 'element': 'H', 'number': 1, 'x': 1.4631, 'y': 1.06}, {'aid': 14, 'element': 'H', 'number': 1, 'x': 1.69, 'y': 0.2131}, {'aid': 15, 'element': 'H', 'number': 1, 'x': 2.246, 'y': -0.75}, {'aid': 16, 'element': 'H', 'number': 1, 'x': 2.866, 'y': -1.37}, {'aid': 17, 'element': 'H', 'number': 1, 'x': 3.486, 'y': -0.75}, {'aid': 18, 'element': 'H', 'number': 1, 'x': 5.7741, 'y': 0.2131}, {'aid': 19, 'element': 'H', 'number': 1, 'x': 6.001, 'y': 1.06}, {'aid': 20, 'element': 'H', 'number': 1, 'x': 5.1541, 'y': 1.2869}, {'aid': 21, 'element': 'H', 'number': 1, 'x': 3.9781, 'y': -0.75}, {'aid': 22, 'element': 'H', 'number': 1, 'x': 4.5981, 'y': -1.37}, {'aid': 23, 'element': 'H', 'number': 1, 'x': 5.2181, 'y': -0.75}]
> <bond_stereo_count> (1)
0
> <bonds> (1)
[{'aid1': 1, 'aid2': 2, 'order': 1}, {'aid1': 1, 'aid2': 3, 'order': 1}, {'aid1': 1, 'aid2': 8, 'order': 1}, {'aid1': 1, 'aid2': 9, 'order': 1}, {'aid1': 2, 'aid2': 4, 'order': 1}, {'aid1': 2, 'aid2': 5, 'order': 1}, {'aid1': 2, 'aid2': 10, 'order': 1}, {'aid1': 3, 'aid2': 6, 'order': 1}, {'aid1': 3, 'aid2': 7, 'order': 1}, {'aid1': 3, 'aid2': 11, 'order': 1}, {'aid1': 4, 'aid2': 12, 'order': 1}, {'aid1': 4, 'aid2': 13, 'order': 1}, {'aid1': 4, 'aid2': 14, 'order': 1}, {'aid1': 5, 'aid2': 15, 'order': 1}, {'aid1': 5, 'aid2': 16, 'order': 1}, {'aid1': 5, 'aid2': 17, 'order': 1}, {'aid1': 6, 'aid2': 18, 'order': 1}, {'aid1': 6, 'aid2': 19, 'order': 1}, {'aid1': 6, 'aid2': 20, 'order': 1}, {'aid1': 7, 'aid2': 21, 'order': 1}, {'aid1': 7, 'aid2': 22, 'order': 1}, {'aid1': 7, 'aid2': 23, 'order': 1}]
> <cactvs_fingerprint> (1)
11100000011000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000000000000000000000000000000000000000110100000000100000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000
> <charge> (1)
0
> <complexity> (1)
29.3
> <conformer_id_3d> (1)
None
> <conformer_rmsd_3d> (1)
None
> <coordinate_type> (1)
2d
> <covalent_unit_count> (1)
1
> <defined_atom_stereo_count> (1)
0
> <defined_bond_stereo_count> (1)
0
> <effective_rotor_count_3d> (1)
None
> <elements> (1)
['C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
> <exact_mass> (1)
100.125200510
> <feature_selfoverlap_3d> (1)
None
> <fingerprint> (1)
00000371E0600000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000020000000000000000000000000000000C00000000000000000000000000000000000000000000
> <h_bond_acceptor_count> (1)
0
> <h_bond_donor_count> (1)
0
> <heavy_atom_count> (1)
7
> <isotope_atom_count> (1)
0
> <iupac_name> (1)
2,4-dimethylpentane
> <mmff94_energy_3d> (1)
None
> <mmff94_partial_charges_3d> (1)
None
> <molecular_weight> (1)
100.20
> <monoisotopic_mass> (1)
100.125200510
> <multipoles_3d> (1)
None
> <pharmacophore_features_3d> (1)
None
> <record> (1)
{'atoms': {'aid': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23], 'element': [6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]}, 'bonds': {'aid1': [1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7], 'aid2': [2, 3, 8, 9, 4, 5, 10, 6, 7, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23], 'order': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]}, 'charge': 0, 'coords': [{'aid': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23], 'conformers': [{'x': [3.732, 2.866, 4.5981, 2, 2.866, 5.4641, 4.5981, 4.1306, 3.3335, 2.866, 4.5981, 2.31, 1.4631, 1.69, 2.246, 2.866, 3.486, 5.7741, 6.001, 5.1541, 3.9781, 4.5981, 5.2181], 'y': [0.75, 0.25, 0.25, 0.75, -0.75, 0.75, -0.75, 1.225, 1.225, 0.87, 0.87, 1.2869, 1.06, 0.2131, -0.75, -1.37, -0.75, 0.2131, 1.06, 1.2869, -0.75, -1.37, -0.75]}], 'type': [1, 5, 255]}], 'count': {'atom_chiral': 0, 'atom_chiral_def': 0, 'atom_chiral_undef': 0, 'bond_chiral': 0, 'bond_chiral_def': 0, 'bond_chiral_undef': 0, 'covalent_unit': 1, 'heavy_atom': 7, 'isotope_atom': 0, 'tautomers': -1}, 'id': {'id': {'cid': 7907}}, 'props': [{'urn': {'datatype': 5, 'label': 'Compound', 'name': 'Canonicalized', 'release': '2021.10.14'}, 'value': {'ival': 1}}, {'urn': {'datatype': 7, 'implementation': 'E_COMPLEXITY', 'label': 'Compound Complexity', 'release': '2021.10.14', 'software': 'Cactvs', 'source': 'Xemistry GmbH', 'version': '3.4.8.18'}, 'value': {'fval': 29.3}}, {'urn': {'datatype': 5, 'implementation': 'E_NHACCEPTORS', 'label': 'Count', 'name': 'Hydrogen Bond Acceptor', 'release': '2021.10.14', 'software': 'Cactvs', 'source': 'Xemistry GmbH', 'version': '3.4.8.18'}, 'value': {'ival': 0}}, {'urn': {'datatype': 5, 'implementation': 'E_NHDONORS', 'label': 'Count', 'name': 'Hydrogen Bond Donor', 'release': '2021.10.14', 'software': 'Cactvs', 'source': 'Xemistry GmbH', 'version': '3.4.8.18'}, 'value': {'ival': 0}}, {'urn': {'datatype': 5, 'implementation': 'E_NROTBONDS', 'label': 'Count', 'name': 'Rotatable Bond', 'release': '2021.10.14', 'software': 'Cactvs', 'source': 'Xemistry GmbH', 'version': '3.4.8.18'}, 'value': {'ival': 2}}, {'urn': {'datatype': 16, 'implementation': 'E_SCREEN', 'label': 'Fingerprint', 'name': 'SubStructure Keys', 'parameters': 'extended 2', 'release': '2021.10.14', 'software': 'Cactvs', 'source': 'Xemistry GmbH', 'version': '3.4.8.18'}, 'value': {'binary': '00000371E0600000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000020000000000000000000000000000000C00000000000000000000000000000000000000000000'}}, {'urn': {'datatype': 1, 'label': 'IUPAC Name', 'name': 'Allowed', 'release': '2021.10.14', 'software': 'Lexichem TK', 'source': 'OpenEye Scientific Software', 'version': '2.7.0'}, 'value': {'sval': '2,4-dimethylpentane'}}, {'urn': {'datatype': 1, 'label': 'IUPAC Name', 'name': 'CAS-like Style', 'release': '2021.10.14', 'software': 'Lexichem TK', 'source': 'OpenEye Scientific Software', 'version': '2.7.0'}, 'value': {'sval': '2,4-dimethylpentane'}}, {'urn': {'datatype': 1, 'label': 'IUPAC Name', 'name': 'Markup', 'release': '2021.10.14', 'software': 'Lexichem TK', 'source': 'OpenEye Scientific Software', 'version': '2.7.0'}, 'value': {'sval': '2,4-dimethylpentane'}}, {'urn': {'datatype': 1, 'label': 'IUPAC Name', 'name': 'Preferred', 'release': '2021.10.14', 'software': 'Lexichem TK', 'source': 'OpenEye Scientific Software', 'version': '2.7.0'}, 'value': {'sval': '2,4-dimethylpentane'}}, {'urn': {'datatype': 1, 'label': 'IUPAC Name', 'name': 'Systematic', 'release': '2021.10.14', 'software': 'Lexichem TK', 'source': 'OpenEye Scientific Software', 'version': '2.7.0'}, 'value': {'sval': '2,4-dimethylpentane'}}, {'urn': {'datatype': 1, 'label': 'IUPAC Name', 'name': 'Traditional', 'release': '2021.10.14', 'software': 'Lexichem TK', 'source': 'OpenEye Scientific Software', 'version': '2.7.0'}, 'value': {'sval': '2,4-dimethylpentane'}}, {'urn': {'datatype': 1, 'label': 'InChI', 'name': 'Standard', 'release': '2021.10.14', 'software': 'InChI', 'source': 'iupac.org', 'version': '1.0.6'}, 'value': {'sval': 'InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3'}}, {'urn': {'datatype': 1, 'label': 'InChIKey', 'name': 'Standard', 'release': '2021.10.14', 'software': 'InChI', 'source': 'iupac.org', 'version': '1.0.6'}, 'value': {'sval': 'BZHMBWZPUJHVEE-UHFFFAOYSA-N'}}, {'urn': {'datatype': 7, 'label': 'Log P', 'name': 'XLogP3-AA', 'release': '2021.10.14', 'source': 'sioc-ccbg.ac.cn', 'version': '3.0'}, 'value': {'fval': 3.4}}, {'urn': {'datatype': 1, 'label': 'Mass', 'name': 'Exact', 'release': '2021.10.14', 'software': 'PubChem', 'source': 'ncbi.nlm.nih.gov', 'version': '2.2'}, 'value': {'sval': '100.125200510'}}, {'urn': {'datatype': 1, 'label': 'Molecular Formula', 'release': '2021.10.14', 'software': 'PubChem', 'source': 'ncbi.nlm.nih.gov', 'version': '2.2'}, 'value': {'sval': 'C7H16'}}, {'urn': {'datatype': 1, 'label': 'Molecular Weight', 'release': '2021.10.14', 'software': 'PubChem', 'source': 'ncbi.nlm.nih.gov', 'version': '2.2'}, 'value': {'sval': '100.20'}}, {'urn': {'datatype': 1, 'label': 'SMILES', 'name': 'Canonical', 'release': '2021.10.14', 'software': 'OEChem', 'source': 'OpenEye Scientific Software', 'version': '2.3.0'}, 'value': {'sval': 'CC(C)CC(C)C'}}, {'urn': {'datatype': 1, 'label': 'SMILES', 'name': 'Isomeric', 'release': '2021.10.14', 'software': 'OEChem', 'source': 'OpenEye Scientific Software', 'version': '2.3.0'}, 'value': {'sval': 'CC(C)CC(C)C'}}, {'urn': {'datatype': 7, 'implementation': 'E_TPSA', 'label': 'Topological', 'name': 'Polar Surface Area', 'release': '2021.10.14', 'software': 'Cactvs', 'source': 'Xemistry GmbH', 'version': '3.4.8.18'}, 'value': {'fval': 0}}, {'urn': {'datatype': 1, 'label': 'Weight', 'name': 'MonoIsotopic', 'release': '2021.10.14', 'software': 'PubChem', 'source': 'ncbi.nlm.nih.gov', 'version': '2.2'}, 'value': {'sval': '100.125200510'}}]}
> <rotatable_bond_count> (1)
2
> <shape_fingerprint_3d> (1)
None
> <shape_selfoverlap_3d> (1)
None
> <tpsa> (1)
0
> <undefined_atom_stereo_count> (1)
0
> <undefined_bond_stereo_count> (1)
0
> <volume_3d> (1)
None
> <xlogp> (1)
3.4
$$$$